Molecule

ID:3151

General Information
Structure
Molecular Formula
C₁₈H₂₆N₂O₅
Molecular Mass
350.40944
Exact Mass
350.18417194
Charge
0
InChI
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
InChIKey
BNIJJJRESBVRNB-UHFFFAOYSA-N
Canonic Smiles
CCC(Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CC
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)NC(CC)CC)N1C(CCC1=O)(CO)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-1.67
LogD (pH = 5.5)
0.03
Log P
0.30
Rotatable Bonds
8
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
5.11
Polar Surface Area
110.10
Polarizability
36.99
Molar Refractivity
94.74
LOG S
-2.96
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation